Validated spreadsheet for the identification of PE, PET, PP and PS microplastics by micro-ATR-FTIR spectra with known uncertainty

The monitoring of microplastics in the environment is crucial to determine the relevance and trends of this contamination necessary to plan environmental protection policies. Monitoring data reliability is essential for this purpose. This work describes a methodology for the reliable identification...

Ausführliche Beschreibung

Gespeichert in:
Bibliographische Detailangaben
Veröffentlicht in:Talanta (Oxford) 2021-11, Vol.234, p.122624-122624, Article 122624
Hauptverfasser: Morgado, Vanessa, Gomes, Luís, Bettencourt da Silva, Ricardo J.N., Palma, Carla
Format: Artikel
Sprache:eng
Schlagworte:
Online-Zugang:Volltext
Tags: Tag hinzufügen
Keine Tags, Fügen Sie den ersten Tag hinzu!
container_end_page 122624
container_issue
container_start_page 122624
container_title Talanta (Oxford)
container_volume 234
creator Morgado, Vanessa
Gomes, Luís
Bettencourt da Silva, Ricardo J.N.
Palma, Carla
description The monitoring of microplastics in the environment is crucial to determine the relevance and trends of this contamination necessary to plan environmental protection policies. Monitoring data reliability is essential for this purpose. This work describes a methodology for the reliable identification of the most abundant polymer types in aquatic sediments (polyethylene, PE, polypropylene, PP, polyethylene terephthalate, PET, and polystyrene, PS) by micro-ATR-FTIR. Identifications with true and false result rates greater than 95% and lower than 5% are performed, respectively. The analysis is based on defining spectra requirements regarding characteristic and interfering bands intensity and selecting optimal assessed wavenumber range, signal processing, and algorithm to quantify the match/agreement between particle and reference spectra. It is also defined the minimum match value, P5»P, for reliable identifications. Examinations are performed in two stages where in the first stage PE and PP, PE&PP, are distinguished from other microplastics by taking the [4000–500] cm−1 spectra and various Match Methods and P5»P depending on the polymer type. PE and PP are distinguished by quantifying weighted or unweighted Pearson correlation coefficients against a reference spectrum in the [3000–2800] cm−1 range. The defined P5»P are above the 0.6 value considered in many references that do not quantify identification uncertainty. The MS-Excel files used in method development and validation are made available as Supplementary Material being applicable to other spectral techniques and analytical fields. [Display omitted] •Flowchart for the reliable identification of microplastics by micro-ATR-FTIR.•Identification steps supported on different signal, and match algorithm and threshold.•Identifications with true and false positive rates greater and lower than 95% and 5%.•Two stages identification of PP and PE from full and narrower IR spectral range.•Methodology successfully applied to microplastics from aquatic sediments.
doi_str_mv 10.1016/j.talanta.2021.122624
format Article
fullrecord <record><control><sourceid>proquest_cross</sourceid><recordid>TN_cdi_proquest_miscellaneous_2559671127</recordid><sourceformat>XML</sourceformat><sourcesystem>PC</sourcesystem><els_id>S0039914021005452</els_id><sourcerecordid>2559671127</sourcerecordid><originalsourceid>FETCH-LOGICAL-c342t-8b0aba38a4f5e66cd6a58d5629c0ed1ba152bbf9a65ad68d3472cdfa50e9ad193</originalsourceid><addsrcrecordid>eNqFkE9rGzEQxUVoIG7ajxDQsYeuoz8r7e6pGJM0hkBN4vYqZqVZLGe960pyjY_95lHY3HOYGRjee_B-hNxwNueM69vdPEEPQ4K5YILPuRBalBdkxutKFlJV8hOZMSabouEluyKfY9wxxoRkckb-_4HeO0joaDwEBBe3iIl2Y6Bpi9Q7HJLvvIXkx4GOHV3ffc-zyWtNYXB0_Uz33obx0ENM3kbanqdHsdg8Ffeb1VMORpsC0JNPW_oyjKeBHgeLIYEf0vkLueygj_j1_V6T3_d3m-VD8fjr52q5eCysLEUq6pZBC7KGslOotXUaVO2UFo1l6HgLXIm27RrQCpyunSwrYV0HimEDjjfymnybcg9h_HvEmMzeR4t9JofjMRqhVKMrzkWVpWqS5hoxBuzMIfg9hLPhzLwhNzvzjty8ITcT8uz7Mfkw9_jnMZhoPeaqzoeMwLjRf5DwCih-jgQ</addsrcrecordid><sourcetype>Aggregation Database</sourcetype><iscdi>true</iscdi><recordtype>article</recordtype><pqid>2559671127</pqid></control><display><type>article</type><title>Validated spreadsheet for the identification of PE, PET, PP and PS microplastics by micro-ATR-FTIR spectra with known uncertainty</title><source>Access via ScienceDirect (Elsevier)</source><creator>Morgado, Vanessa ; Gomes, Luís ; Bettencourt da Silva, Ricardo J.N. ; Palma, Carla</creator><creatorcontrib>Morgado, Vanessa ; Gomes, Luís ; Bettencourt da Silva, Ricardo J.N. ; Palma, Carla</creatorcontrib><description>The monitoring of microplastics in the environment is crucial to determine the relevance and trends of this contamination necessary to plan environmental protection policies. Monitoring data reliability is essential for this purpose. This work describes a methodology for the reliable identification of the most abundant polymer types in aquatic sediments (polyethylene, PE, polypropylene, PP, polyethylene terephthalate, PET, and polystyrene, PS) by micro-ATR-FTIR. Identifications with true and false result rates greater than 95% and lower than 5% are performed, respectively. The analysis is based on defining spectra requirements regarding characteristic and interfering bands intensity and selecting optimal assessed wavenumber range, signal processing, and algorithm to quantify the match/agreement between particle and reference spectra. It is also defined the minimum match value, P5»P, for reliable identifications. Examinations are performed in two stages where in the first stage PE and PP, PE&amp;PP, are distinguished from other microplastics by taking the [4000–500] cm−1 spectra and various Match Methods and P5»P depending on the polymer type. PE and PP are distinguished by quantifying weighted or unweighted Pearson correlation coefficients against a reference spectrum in the [3000–2800] cm−1 range. The defined P5»P are above the 0.6 value considered in many references that do not quantify identification uncertainty. The MS-Excel files used in method development and validation are made available as Supplementary Material being applicable to other spectral techniques and analytical fields. [Display omitted] •Flowchart for the reliable identification of microplastics by micro-ATR-FTIR.•Identification steps supported on different signal, and match algorithm and threshold.•Identifications with true and false positive rates greater and lower than 95% and 5%.•Two stages identification of PP and PE from full and narrower IR spectral range.•Methodology successfully applied to microplastics from aquatic sediments.</description><identifier>ISSN: 0039-9140</identifier><identifier>EISSN: 1873-3573</identifier><identifier>DOI: 10.1016/j.talanta.2021.122624</identifier><language>eng</language><publisher>Elsevier B.V</publisher><subject>Automatic polymer identification ; Micro-ATR-FTIR ; Microplastics ; Sediments ; Uncertainty ; Validation</subject><ispartof>Talanta (Oxford), 2021-11, Vol.234, p.122624-122624, Article 122624</ispartof><rights>2021 Elsevier B.V.</rights><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c342t-8b0aba38a4f5e66cd6a58d5629c0ed1ba152bbf9a65ad68d3472cdfa50e9ad193</citedby><cites>FETCH-LOGICAL-c342t-8b0aba38a4f5e66cd6a58d5629c0ed1ba152bbf9a65ad68d3472cdfa50e9ad193</cites><orcidid>0000-0003-1990-3472 ; 0000-0002-3888-9154 ; 0000-0003-2950-466X</orcidid></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><linktohtml>$$Uhttps://dx.doi.org/10.1016/j.talanta.2021.122624$$EHTML$$P50$$Gelsevier$$H</linktohtml><link.rule.ids>314,780,784,3550,27924,27925,45995</link.rule.ids></links><search><creatorcontrib>Morgado, Vanessa</creatorcontrib><creatorcontrib>Gomes, Luís</creatorcontrib><creatorcontrib>Bettencourt da Silva, Ricardo J.N.</creatorcontrib><creatorcontrib>Palma, Carla</creatorcontrib><title>Validated spreadsheet for the identification of PE, PET, PP and PS microplastics by micro-ATR-FTIR spectra with known uncertainty</title><title>Talanta (Oxford)</title><description>The monitoring of microplastics in the environment is crucial to determine the relevance and trends of this contamination necessary to plan environmental protection policies. Monitoring data reliability is essential for this purpose. This work describes a methodology for the reliable identification of the most abundant polymer types in aquatic sediments (polyethylene, PE, polypropylene, PP, polyethylene terephthalate, PET, and polystyrene, PS) by micro-ATR-FTIR. Identifications with true and false result rates greater than 95% and lower than 5% are performed, respectively. The analysis is based on defining spectra requirements regarding characteristic and interfering bands intensity and selecting optimal assessed wavenumber range, signal processing, and algorithm to quantify the match/agreement between particle and reference spectra. It is also defined the minimum match value, P5»P, for reliable identifications. Examinations are performed in two stages where in the first stage PE and PP, PE&amp;PP, are distinguished from other microplastics by taking the [4000–500] cm−1 spectra and various Match Methods and P5»P depending on the polymer type. PE and PP are distinguished by quantifying weighted or unweighted Pearson correlation coefficients against a reference spectrum in the [3000–2800] cm−1 range. The defined P5»P are above the 0.6 value considered in many references that do not quantify identification uncertainty. The MS-Excel files used in method development and validation are made available as Supplementary Material being applicable to other spectral techniques and analytical fields. [Display omitted] •Flowchart for the reliable identification of microplastics by micro-ATR-FTIR.•Identification steps supported on different signal, and match algorithm and threshold.•Identifications with true and false positive rates greater and lower than 95% and 5%.•Two stages identification of PP and PE from full and narrower IR spectral range.•Methodology successfully applied to microplastics from aquatic sediments.</description><subject>Automatic polymer identification</subject><subject>Micro-ATR-FTIR</subject><subject>Microplastics</subject><subject>Sediments</subject><subject>Uncertainty</subject><subject>Validation</subject><issn>0039-9140</issn><issn>1873-3573</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2021</creationdate><recordtype>article</recordtype><recordid>eNqFkE9rGzEQxUVoIG7ajxDQsYeuoz8r7e6pGJM0hkBN4vYqZqVZLGe960pyjY_95lHY3HOYGRjee_B-hNxwNueM69vdPEEPQ4K5YILPuRBalBdkxutKFlJV8hOZMSabouEluyKfY9wxxoRkckb-_4HeO0joaDwEBBe3iIl2Y6Bpi9Q7HJLvvIXkx4GOHV3ffc-zyWtNYXB0_Uz33obx0ENM3kbanqdHsdg8Ffeb1VMORpsC0JNPW_oyjKeBHgeLIYEf0vkLueygj_j1_V6T3_d3m-VD8fjr52q5eCysLEUq6pZBC7KGslOotXUaVO2UFo1l6HgLXIm27RrQCpyunSwrYV0HimEDjjfymnybcg9h_HvEmMzeR4t9JofjMRqhVKMrzkWVpWqS5hoxBuzMIfg9hLPhzLwhNzvzjty8ITcT8uz7Mfkw9_jnMZhoPeaqzoeMwLjRf5DwCih-jgQ</recordid><startdate>20211101</startdate><enddate>20211101</enddate><creator>Morgado, Vanessa</creator><creator>Gomes, Luís</creator><creator>Bettencourt da Silva, Ricardo J.N.</creator><creator>Palma, Carla</creator><general>Elsevier B.V</general><scope>AAYXX</scope><scope>CITATION</scope><scope>7X8</scope><orcidid>https://orcid.org/0000-0003-1990-3472</orcidid><orcidid>https://orcid.org/0000-0002-3888-9154</orcidid><orcidid>https://orcid.org/0000-0003-2950-466X</orcidid></search><sort><creationdate>20211101</creationdate><title>Validated spreadsheet for the identification of PE, PET, PP and PS microplastics by micro-ATR-FTIR spectra with known uncertainty</title><author>Morgado, Vanessa ; Gomes, Luís ; Bettencourt da Silva, Ricardo J.N. ; Palma, Carla</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c342t-8b0aba38a4f5e66cd6a58d5629c0ed1ba152bbf9a65ad68d3472cdfa50e9ad193</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2021</creationdate><topic>Automatic polymer identification</topic><topic>Micro-ATR-FTIR</topic><topic>Microplastics</topic><topic>Sediments</topic><topic>Uncertainty</topic><topic>Validation</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Morgado, Vanessa</creatorcontrib><creatorcontrib>Gomes, Luís</creatorcontrib><creatorcontrib>Bettencourt da Silva, Ricardo J.N.</creatorcontrib><creatorcontrib>Palma, Carla</creatorcontrib><collection>CrossRef</collection><collection>MEDLINE - Academic</collection><jtitle>Talanta (Oxford)</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Morgado, Vanessa</au><au>Gomes, Luís</au><au>Bettencourt da Silva, Ricardo J.N.</au><au>Palma, Carla</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Validated spreadsheet for the identification of PE, PET, PP and PS microplastics by micro-ATR-FTIR spectra with known uncertainty</atitle><jtitle>Talanta (Oxford)</jtitle><date>2021-11-01</date><risdate>2021</risdate><volume>234</volume><spage>122624</spage><epage>122624</epage><pages>122624-122624</pages><artnum>122624</artnum><issn>0039-9140</issn><eissn>1873-3573</eissn><abstract>The monitoring of microplastics in the environment is crucial to determine the relevance and trends of this contamination necessary to plan environmental protection policies. Monitoring data reliability is essential for this purpose. This work describes a methodology for the reliable identification of the most abundant polymer types in aquatic sediments (polyethylene, PE, polypropylene, PP, polyethylene terephthalate, PET, and polystyrene, PS) by micro-ATR-FTIR. Identifications with true and false result rates greater than 95% and lower than 5% are performed, respectively. The analysis is based on defining spectra requirements regarding characteristic and interfering bands intensity and selecting optimal assessed wavenumber range, signal processing, and algorithm to quantify the match/agreement between particle and reference spectra. It is also defined the minimum match value, P5»P, for reliable identifications. Examinations are performed in two stages where in the first stage PE and PP, PE&amp;PP, are distinguished from other microplastics by taking the [4000–500] cm−1 spectra and various Match Methods and P5»P depending on the polymer type. PE and PP are distinguished by quantifying weighted or unweighted Pearson correlation coefficients against a reference spectrum in the [3000–2800] cm−1 range. The defined P5»P are above the 0.6 value considered in many references that do not quantify identification uncertainty. The MS-Excel files used in method development and validation are made available as Supplementary Material being applicable to other spectral techniques and analytical fields. [Display omitted] •Flowchart for the reliable identification of microplastics by micro-ATR-FTIR.•Identification steps supported on different signal, and match algorithm and threshold.•Identifications with true and false positive rates greater and lower than 95% and 5%.•Two stages identification of PP and PE from full and narrower IR spectral range.•Methodology successfully applied to microplastics from aquatic sediments.</abstract><pub>Elsevier B.V</pub><doi>10.1016/j.talanta.2021.122624</doi><tpages>1</tpages><orcidid>https://orcid.org/0000-0003-1990-3472</orcidid><orcidid>https://orcid.org/0000-0002-3888-9154</orcidid><orcidid>https://orcid.org/0000-0003-2950-466X</orcidid></addata></record>
fulltext fulltext
identifier ISSN: 0039-9140
ispartof Talanta (Oxford), 2021-11, Vol.234, p.122624-122624, Article 122624
issn 0039-9140
1873-3573
language eng
recordid cdi_proquest_miscellaneous_2559671127
source Access via ScienceDirect (Elsevier)
subjects Automatic polymer identification
Micro-ATR-FTIR
Microplastics
Sediments
Uncertainty
Validation
title Validated spreadsheet for the identification of PE, PET, PP and PS microplastics by micro-ATR-FTIR spectra with known uncertainty
url https://sfx.bib-bvb.de/sfx_tum?ctx_ver=Z39.88-2004&ctx_enc=info:ofi/enc:UTF-8&ctx_tim=2024-12-25T20%3A39%3A01IST&url_ver=Z39.88-2004&url_ctx_fmt=infofi/fmt:kev:mtx:ctx&rfr_id=info:sid/primo.exlibrisgroup.com:primo3-Article-proquest_cross&rft_val_fmt=info:ofi/fmt:kev:mtx:journal&rft.genre=article&rft.atitle=Validated%20spreadsheet%20for%20the%20identification%20of%20PE,%20PET,%20PP%20and%20PS%20microplastics%20by%20micro-ATR-FTIR%20spectra%20with%20known%20uncertainty&rft.jtitle=Talanta%20(Oxford)&rft.au=Morgado,%20Vanessa&rft.date=2021-11-01&rft.volume=234&rft.spage=122624&rft.epage=122624&rft.pages=122624-122624&rft.artnum=122624&rft.issn=0039-9140&rft.eissn=1873-3573&rft_id=info:doi/10.1016/j.talanta.2021.122624&rft_dat=%3Cproquest_cross%3E2559671127%3C/proquest_cross%3E%3Curl%3E%3C/url%3E&disable_directlink=true&sfx.directlink=off&sfx.report_link=0&rft_id=info:oai/&rft_pqid=2559671127&rft_id=info:pmid/&rft_els_id=S0039914021005452&rfr_iscdi=true